REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nnc_1_A DATA FIRST_RESID 8 DATA SEQUENCE SASKLDDAIA AKFGSLPIQE STAIQIKAPE IAENGAFVPV TVATSIPGAT DATA SEQUENCE NISIFTPANF SPMVASFDVL PRMKPEVSLR MRMAKTENLV VVVQAGGKLY DATA SEQUENCE RAVREVKVTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.596 174.600 -0.007 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.202 63.200 0.003 0.000 0.593 9 A N 1.584 124.397 122.820 -0.012 0.000 1.897 9 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 9 A C 2.189 179.755 177.584 -0.030 0.000 1.181 9 A CA 2.333 54.356 52.037 -0.022 0.000 0.620 9 A CB -1.104 17.883 19.000 -0.021 0.000 0.821 9 A HN 0.619 nan 8.150 nan 0.000 0.443 10 S N 0.116 115.803 115.700 -0.023 0.000 2.359 10 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 10 S C 1.968 176.551 174.600 -0.028 0.000 1.035 10 S CA 1.696 59.882 58.200 -0.024 0.000 1.018 10 S CB -0.259 62.932 63.200 -0.016 0.000 0.876 10 S HN 0.611 nan 8.310 nan 0.000 0.448 11 K N 0.638 121.024 120.400 -0.022 0.000 2.026 11 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 11 K C 2.179 178.757 176.600 -0.037 0.000 1.048 11 K CA 1.157 57.431 56.287 -0.021 0.000 0.929 11 K CB -0.529 31.966 32.500 -0.008 0.000 0.713 11 K HN 0.207 nan 8.250 nan 0.000 0.439 12 L N 2.170 123.364 121.223 -0.049 0.000 2.013 12 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 12 L C 1.538 178.314 176.870 -0.157 0.000 1.073 12 L CA 1.995 56.773 54.840 -0.104 0.000 0.753 12 L CB -0.519 41.483 42.059 -0.096 0.000 0.890 12 L HN 0.130 nan 8.230 nan 0.000 0.432 13 D N -0.434 119.903 120.400 -0.105 0.000 2.144 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 13 D C 1.769 178.025 176.300 -0.073 0.000 0.978 13 D CA 1.300 55.242 54.000 -0.098 0.000 0.833 13 D CB -0.175 40.585 40.800 -0.066 0.000 0.961 13 D HN 0.437 nan 8.370 nan 0.000 0.470 14 D N 0.961 121.330 120.400 -0.052 0.000 2.104 14 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 14 D C 2.063 178.349 176.300 -0.023 0.000 0.994 14 D CA 1.303 55.285 54.000 -0.030 0.000 0.830 14 D CB -0.344 40.442 40.800 -0.023 0.000 0.959 14 D HN 0.123 nan 8.370 nan 0.000 0.452 15 A N 0.813 123.613 122.820 -0.034 0.000 1.908 15 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 15 A C 2.422 180.013 177.584 0.012 0.000 1.181 15 A CA 1.059 53.107 52.037 0.019 0.000 0.627 15 A CB -0.780 18.258 19.000 0.064 0.000 0.818 15 A HN 0.206 nan 8.150 nan 0.000 0.445 16 I N -0.405 120.060 120.570 -0.175 0.000 2.226 16 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 16 I C 2.964 179.170 176.117 0.150 0.000 1.100 16 I CA 0.989 62.233 61.300 -0.092 0.000 1.374 16 I CB -0.327 37.540 38.000 -0.221 0.000 1.057 16 I HN 0.369 nan 8.210 nan 0.000 0.413 17 A N 0.707 123.560 122.820 0.056 0.000 1.933 17 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 17 A C 2.506 180.125 177.584 0.058 0.000 1.175 17 A CA 1.869 53.946 52.037 0.067 0.000 0.628 17 A CB -0.722 18.290 19.000 0.021 0.000 0.814 17 A HN 0.446 nan 8.150 nan 0.000 0.444 18 A N -0.489 122.352 122.820 0.034 0.000 1.969 18 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 18 A C 2.060 179.627 177.584 -0.028 0.000 1.169 18 A CA 2.175 54.217 52.037 0.008 0.000 0.635 18 A CB -0.311 18.693 19.000 0.007 0.000 0.810 18 A HN 0.409 nan 8.150 nan 0.000 0.445 19 K N -0.568 119.795 120.400 -0.061 0.000 2.007 19 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 19 K C 1.010 177.399 176.600 -0.352 0.000 1.047 19 K CA 1.740 57.847 56.287 -0.301 0.000 0.937 19 K CB -0.505 31.665 32.500 -0.551 0.000 0.718 19 K HN 0.437 nan 8.250 nan 0.000 0.438 20 F N -0.598 119.391 119.950 0.065 0.000 2.720 20 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 20 F C 1.213 177.023 175.800 0.017 0.000 1.103 20 F CA 0.136 58.162 58.000 0.044 0.000 1.291 20 F CB 0.674 39.700 39.000 0.042 0.000 1.086 20 F HN 0.273 nan 8.300 nan 0.000 0.592 21 G N 0.399 109.293 108.800 0.156 0.000 2.693 21 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 21 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 21 G C -0.126 174.824 174.900 0.084 0.000 1.354 21 G CA -0.417 44.739 45.100 0.093 0.000 0.873 21 G HN 0.063 nan 8.290 nan 0.000 0.562 22 S N 0.763 116.489 115.700 0.043 0.000 3.729 22 S HA 0.519 4.989 4.470 -0.000 0.000 0.235 22 S C 0.536 175.137 174.600 0.001 0.000 1.367 22 S CA -0.104 58.105 58.200 0.016 0.000 0.907 22 S CB -0.476 62.727 63.200 0.004 0.000 1.471 22 S HN 0.546 nan 8.310 nan 0.000 0.476 23 L N 2.715 123.934 121.223 -0.008 0.000 2.322 23 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 23 L C -2.196 174.620 176.870 -0.090 0.000 1.012 23 L CA -2.682 52.131 54.840 -0.046 0.000 0.815 23 L CB 0.969 42.998 42.059 -0.049 0.000 1.295 23 L HN 0.189 nan 8.230 nan 0.000 0.438 24 P HA 0.261 nan 4.420 nan 0.000 0.276 24 P C -0.928 176.247 177.300 -0.210 0.000 1.230 24 P CA -0.037 62.980 63.100 -0.137 0.000 0.776 24 P CB 0.930 32.553 31.700 -0.129 0.000 0.888 25 I N 2.386 122.843 120.570 -0.189 0.000 2.493 25 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 25 I C -0.620 175.384 176.117 -0.188 0.000 0.998 25 I CA -0.607 60.560 61.300 -0.222 0.000 1.137 25 I CB 1.321 39.216 38.000 -0.174 0.000 1.310 25 I HN 0.432 nan 8.210 nan 0.000 0.445 26 Q N 5.641 125.317 119.800 -0.206 0.000 2.340 26 Q HA 0.438 4.778 4.340 -0.000 0.000 0.276 26 Q C -1.537 174.436 176.000 -0.045 0.000 1.048 26 Q CA -1.036 54.696 55.803 -0.119 0.000 0.832 26 Q CB 1.763 30.424 28.738 -0.129 0.000 1.373 26 Q HN 0.405 nan 8.270 nan 0.000 0.409 27 E N 1.238 121.434 120.200 -0.007 0.000 2.415 27 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 27 E C -0.807 175.840 176.600 0.077 0.000 1.038 27 E CA 0.234 56.651 56.400 0.029 0.000 0.921 27 E CB 1.440 31.151 29.700 0.019 0.000 0.950 27 E HN 0.586 nan 8.360 nan 0.000 0.438 28 S N 0.126 115.881 115.700 0.092 0.000 2.548 28 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 28 S C 0.387 175.018 174.600 0.051 0.000 1.129 28 S CA -0.351 57.909 58.200 0.100 0.000 0.931 28 S CB 0.982 64.281 63.200 0.165 0.000 1.068 28 S HN 0.459 nan 8.310 nan 0.000 0.480 29 T N 1.321 115.893 114.554 0.030 0.000 3.129 29 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 29 T C 1.224 175.924 174.700 0.001 0.000 1.117 29 T CA 0.435 62.545 62.100 0.016 0.000 1.034 29 T CB -0.003 68.873 68.868 0.012 0.000 0.968 29 T HN 0.708 nan 8.240 nan 0.000 0.526 30 A N 1.187 123.996 122.820 -0.017 0.000 2.327 30 A HA 0.535 4.855 4.320 -0.000 0.000 0.228 30 A C 0.563 178.126 177.584 -0.036 0.000 1.275 30 A CA -0.290 51.719 52.037 -0.047 0.000 0.875 30 A CB -0.544 18.393 19.000 -0.105 0.000 0.925 30 A HN 0.665 nan 8.150 nan 0.000 0.493 31 I N 0.354 120.923 120.570 -0.002 0.000 2.418 31 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 31 I C -1.062 175.071 176.117 0.026 0.000 1.008 31 I CA -0.720 60.592 61.300 0.019 0.000 1.104 31 I CB 1.942 39.969 38.000 0.045 0.000 1.264 31 I HN 0.078 nan 8.210 nan 0.000 0.438 32 Q N 6.408 126.224 119.800 0.027 0.000 2.271 32 Q HA 0.636 4.976 4.340 -0.000 0.000 0.258 32 Q C -0.907 175.114 176.000 0.035 0.000 0.936 32 Q CA -0.052 55.767 55.803 0.027 0.000 0.909 32 Q CB 2.400 31.150 28.738 0.020 0.000 1.253 32 Q HN 0.513 nan 8.270 nan 0.000 0.440 33 I N 2.233 122.824 120.570 0.035 0.000 2.410 33 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 33 I C -0.518 175.617 176.117 0.031 0.000 1.009 33 I CA -0.766 60.556 61.300 0.038 0.000 1.111 33 I CB 1.516 39.543 38.000 0.044 0.000 1.262 33 I HN 0.299 nan 8.210 nan 0.000 0.443 34 K N 5.691 126.108 120.400 0.028 0.000 2.274 34 K HA 0.879 5.199 4.320 -0.000 0.000 0.262 34 K C -0.848 175.767 176.600 0.026 0.000 0.961 34 K CA -0.500 55.802 56.287 0.024 0.000 0.833 34 K CB 2.419 34.931 32.500 0.020 0.000 1.102 34 K HN 0.710 nan 8.250 nan 0.000 0.436 35 A N 3.317 126.152 122.820 0.025 0.000 2.605 35 A HA 0.546 4.866 4.320 -0.000 0.000 0.294 35 A C -2.835 174.763 177.584 0.024 0.000 1.062 35 A CA -1.336 50.718 52.037 0.027 0.000 0.682 35 A CB 0.949 19.968 19.000 0.031 0.000 1.278 35 A HN 0.507 nan 8.150 nan 0.000 0.410 36 P HA 0.115 nan 4.420 nan 0.000 0.269 36 P C 0.434 177.746 177.300 0.019 0.000 1.209 36 P CA 0.103 63.216 63.100 0.021 0.000 0.776 36 P CB 1.083 32.796 31.700 0.022 0.000 0.876 37 E N 1.376 121.586 120.200 0.017 0.000 2.077 37 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 37 E C 0.122 176.730 176.600 0.014 0.000 0.989 37 E CA 0.836 57.245 56.400 0.015 0.000 0.800 37 E CB 0.205 29.913 29.700 0.013 0.000 0.746 37 E HN 0.286 nan 8.360 nan 0.000 0.452 38 I N -0.508 120.070 120.570 0.013 0.000 2.730 38 I HA 0.706 4.876 4.170 -0.000 0.000 0.298 38 I C -1.329 174.795 176.117 0.011 0.000 1.089 38 I CA -0.208 61.098 61.300 0.011 0.000 1.041 38 I CB 1.423 39.428 38.000 0.008 0.000 1.235 38 I HN 0.260 nan 8.210 nan 0.000 0.423 39 A N 4.399 127.224 122.820 0.008 0.000 2.475 39 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 39 A C -0.702 176.882 177.584 -0.001 0.000 1.059 39 A CA -0.683 51.358 52.037 0.006 0.000 0.710 39 A CB 1.204 20.208 19.000 0.008 0.000 1.288 39 A HN 0.870 nan 8.150 nan 0.000 0.408 40 E N 0.914 121.112 120.200 -0.003 0.000 2.373 40 E HA 0.043 4.393 4.350 -0.000 0.000 0.267 40 E C -0.162 176.424 176.600 -0.024 0.000 1.032 40 E CA -0.196 56.198 56.400 -0.011 0.000 0.889 40 E CB 0.565 30.260 29.700 -0.008 0.000 0.984 40 E HN 0.664 nan 8.360 nan 0.000 0.425 41 N N 1.115 119.799 118.700 -0.026 0.000 2.365 41 N HA -0.059 4.681 4.740 -0.000 0.000 0.265 41 N C 0.816 176.291 175.510 -0.058 0.000 1.288 41 N CA 0.893 53.921 53.050 -0.037 0.000 0.869 41 N CB 0.140 38.609 38.487 -0.029 0.000 1.071 41 N HN 0.721 nan 8.380 nan 0.000 0.480 42 G N 1.537 110.284 108.800 -0.088 0.000 2.195 42 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 42 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 42 G C 0.152 174.928 174.900 -0.206 0.000 0.984 42 G CA 0.052 45.067 45.100 -0.141 0.000 0.633 42 G HN 0.882 nan 8.290 nan 0.000 0.525 43 A N 0.024 122.763 122.820 -0.136 0.000 2.388 43 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 43 A C 0.100 177.596 177.584 -0.146 0.000 1.095 43 A CA -0.269 51.707 52.037 -0.102 0.000 0.791 43 A CB 0.224 19.213 19.000 -0.018 0.000 1.029 43 A HN 0.598 nan 8.150 nan 0.000 0.489 44 F N 1.444 121.394 119.950 0.001 0.000 2.484 44 F HA 0.388 4.915 4.527 0.000 0.000 0.360 44 F C 0.456 176.256 175.800 0.000 0.000 1.101 44 F CA 0.460 58.460 58.000 -0.000 0.000 1.251 44 F CB 1.099 40.098 39.000 -0.003 0.000 1.132 44 F HN 0.230 nan 8.300 nan 0.000 0.570 45 V N 5.155 125.195 119.914 0.210 0.000 2.588 45 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 45 V C -2.240 173.910 176.094 0.094 0.000 1.042 45 V CA -2.080 60.287 62.300 0.112 0.000 0.877 45 V CB 2.240 34.104 31.823 0.068 0.000 0.996 45 V HN 0.462 nan 8.190 nan 0.000 0.425 46 P HA 0.290 nan 4.420 nan 0.000 0.276 46 P C -1.010 176.310 177.300 0.034 0.000 1.235 46 P CA -0.015 63.108 63.100 0.037 0.000 0.772 46 P CB 1.112 32.825 31.700 0.023 0.000 0.871 47 V N 3.620 123.551 119.914 0.028 0.000 2.588 47 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 47 V C 0.301 176.404 176.094 0.015 0.000 1.042 47 V CA -0.409 61.907 62.300 0.026 0.000 0.877 47 V CB 2.124 33.967 31.823 0.033 0.000 0.996 47 V HN 0.719 nan 8.190 nan 0.000 0.425 48 T N 1.670 116.234 114.554 0.017 0.000 2.876 48 T HA 0.830 5.180 4.350 -0.000 0.000 0.289 48 T C -0.735 173.980 174.700 0.026 0.000 1.014 48 T CA -0.689 61.419 62.100 0.015 0.000 0.986 48 T CB 1.736 70.610 68.868 0.011 0.000 1.021 48 T HN 1.031 nan 8.240 nan 0.000 0.458 49 V N -0.252 119.681 119.914 0.031 0.000 2.735 49 V HA 1.048 5.168 4.120 -0.000 0.000 0.310 49 V C -0.346 175.782 176.094 0.056 0.000 1.061 49 V CA -0.846 61.482 62.300 0.047 0.000 0.913 49 V CB 0.916 32.775 31.823 0.059 0.000 1.005 49 V HN 1.578 nan 8.190 nan 0.000 0.428 50 A N 2.503 125.356 122.820 0.055 0.000 2.593 50 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 50 A C -0.440 177.170 177.584 0.043 0.000 1.126 50 A CA -0.227 51.843 52.037 0.055 0.000 0.695 50 A CB 2.020 21.044 19.000 0.040 0.000 1.290 50 A HN 1.652 nan 8.150 nan 0.000 0.414 51 T N -0.880 113.693 114.554 0.031 0.000 2.932 51 T HA 0.515 4.865 4.350 -0.000 0.000 0.318 51 T C 0.505 175.194 174.700 -0.019 0.000 1.265 51 T CA 0.365 62.465 62.100 0.001 0.000 1.036 51 T CB 1.287 70.151 68.868 -0.007 0.000 1.209 51 T HN 1.527 nan 8.240 nan 0.000 0.484 52 S N 2.789 118.464 115.700 -0.041 0.000 2.540 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.218 52 S C 0.741 175.294 174.600 -0.079 0.000 0.977 52 S CA -0.323 57.848 58.200 -0.048 0.000 0.918 52 S CB -0.552 62.623 63.200 -0.041 0.000 0.806 52 S HN 0.709 nan 8.310 nan 0.000 0.496 53 I N 3.576 124.073 120.570 -0.121 0.000 2.671 53 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 53 I C -1.400 174.644 176.117 -0.121 0.000 1.148 53 I CA -1.531 59.659 61.300 -0.184 0.000 1.386 53 I CB 0.628 38.434 38.000 -0.323 0.000 1.406 53 I HN 0.070 nan 8.210 nan 0.000 0.540 54 P HA -0.155 nan 4.420 nan 0.000 0.214 54 P C 1.420 178.689 177.300 -0.051 0.000 1.163 54 P CA 1.085 64.148 63.100 -0.062 0.000 0.889 54 P CB 0.133 31.803 31.700 -0.050 0.000 0.790 55 G N -0.853 107.918 108.800 -0.050 0.000 3.061 55 G HA2 0.177 4.137 3.960 -0.000 0.000 0.208 55 G HA3 0.177 4.137 3.960 -0.000 0.000 0.208 55 G C 0.437 175.326 174.900 -0.019 0.000 1.175 55 G CA 0.169 45.254 45.100 -0.025 0.000 0.812 55 G HN 0.449 nan 8.290 nan 0.000 0.523 56 A N 0.706 123.504 122.820 -0.038 0.000 2.522 56 A HA 0.443 4.763 4.320 -0.000 0.000 0.256 56 A C 1.534 179.103 177.584 -0.024 0.000 1.086 56 A CA 0.802 52.827 52.037 -0.020 0.000 0.763 56 A CB 0.200 19.180 19.000 -0.035 0.000 1.024 56 A HN 0.443 nan 8.150 nan 0.000 0.502 57 T N -0.462 114.096 114.554 0.006 0.000 3.023 57 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 57 T C 0.347 175.047 174.700 0.001 0.000 1.038 57 T CA 0.086 62.180 62.100 -0.010 0.000 0.962 57 T CB -0.157 68.722 68.868 0.018 0.000 1.018 57 T HN 0.680 nan 8.240 nan 0.000 0.521 58 N N 0.179 118.917 118.700 0.064 0.000 2.446 58 N HA 0.391 5.131 4.740 -0.000 0.000 0.272 58 N C -2.209 173.407 175.510 0.176 0.000 1.127 58 N CA -0.548 52.578 53.050 0.127 0.000 0.896 58 N CB 2.687 41.339 38.487 0.275 0.000 1.658 58 N HN 0.306 nan 8.380 nan 0.000 0.483 59 I N 1.735 122.417 120.570 0.187 0.000 2.478 59 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 59 I C -1.064 175.189 176.117 0.228 0.000 1.042 59 I CA -0.181 61.251 61.300 0.220 0.000 1.067 59 I CB 1.470 39.578 38.000 0.181 0.000 1.233 59 I HN 0.374 nan 8.210 nan 0.000 0.431 60 S N 7.340 123.194 115.700 0.258 0.000 2.536 60 S HA 0.677 5.147 4.470 -0.000 0.000 0.298 60 S C -0.608 173.983 174.600 -0.015 0.000 1.083 60 S CA -0.567 57.681 58.200 0.080 0.000 0.995 60 S CB 1.850 65.109 63.200 0.099 0.000 1.058 60 S HN 0.459 nan 8.310 nan 0.000 0.488 61 I N 2.699 123.117 120.570 -0.253 0.000 2.389 61 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 61 I C -1.390 174.496 176.117 -0.385 0.000 0.999 61 I CA -0.420 60.789 61.300 -0.153 0.000 1.129 61 I CB 1.057 39.020 38.000 -0.062 0.000 1.288 61 I HN 0.447 nan 8.210 nan 0.000 0.444 62 F N 2.778 122.769 119.950 0.068 0.000 2.508 62 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 62 F C 0.460 176.286 175.800 0.043 0.000 1.090 62 F CA -0.757 57.275 58.000 0.053 0.000 0.945 62 F CB 2.262 41.299 39.000 0.061 0.000 1.156 62 F HN 0.322 nan 8.300 nan 0.000 0.463 63 T N -0.210 114.462 114.554 0.197 0.000 3.241 63 T HA 0.260 4.610 4.350 -0.000 0.000 0.387 63 T C -2.260 172.516 174.700 0.125 0.000 1.451 63 T CA -1.792 60.387 62.100 0.131 0.000 1.363 63 T CB 1.040 69.959 68.868 0.084 0.000 1.074 63 T HN 0.302 nan 8.240 nan 0.000 0.598 64 P HA 0.031 nan 4.420 nan 0.000 0.226 64 P C 1.448 178.786 177.300 0.063 0.000 1.153 64 P CA 0.461 63.615 63.100 0.091 0.000 0.777 64 P CB 0.036 31.771 31.700 0.059 0.000 0.794 65 A N -0.869 121.989 122.820 0.062 0.000 2.119 65 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 65 A C 1.082 178.708 177.584 0.069 0.000 1.152 65 A CA 0.545 52.615 52.037 0.055 0.000 0.708 65 A CB -0.762 18.266 19.000 0.046 0.000 0.805 65 A HN 0.219 nan 8.150 nan 0.000 0.460 66 N N -1.624 117.124 118.700 0.080 0.000 2.463 66 N HA 0.320 5.060 4.740 -0.000 0.000 0.270 66 N C 0.357 175.949 175.510 0.138 0.000 1.205 66 N CA -0.755 52.359 53.050 0.107 0.000 0.974 66 N CB 0.185 38.731 38.487 0.098 0.000 1.197 66 N HN 0.123 nan 8.380 nan 0.000 0.504 67 F N 0.827 120.790 119.950 0.023 0.000 2.126 67 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 67 F C 0.504 176.321 175.800 0.028 0.000 1.096 67 F CA 1.114 59.127 58.000 0.021 0.000 1.255 67 F CB 0.118 39.127 39.000 0.014 0.000 0.997 67 F HN 0.209 nan 8.300 nan 0.000 0.479 68 S N 2.359 118.071 115.700 0.021 0.000 2.488 68 S HA 0.231 4.701 4.470 -0.000 0.000 0.310 68 S C -1.726 172.873 174.600 -0.002 0.000 1.093 68 S CA -1.057 57.103 58.200 -0.066 0.000 1.129 68 S CB 1.068 64.285 63.200 0.028 0.000 0.989 68 S HN 0.067 nan 8.310 nan 0.000 0.479 69 P HA -0.013 nan 4.420 nan 0.000 0.221 69 P C 0.254 177.640 177.300 0.144 0.000 1.150 69 P CA 0.686 63.846 63.100 0.100 0.000 0.800 69 P CB 0.225 31.997 31.700 0.121 0.000 0.787 70 M N -0.083 119.543 119.600 0.044 0.000 2.088 70 M HA 0.163 4.643 4.480 -0.000 0.000 0.346 70 M C 0.508 176.716 176.300 -0.154 0.000 1.111 70 M CA -0.415 54.783 55.300 -0.170 0.000 1.017 70 M CB 1.521 33.982 32.600 -0.231 0.000 1.568 70 M HN -0.330 nan 8.290 nan 0.000 0.445 71 V N 4.028 123.832 119.914 -0.183 0.000 2.825 71 V HA 0.353 4.473 4.120 -0.000 0.000 0.246 71 V C 0.451 176.480 176.094 -0.108 0.000 1.068 71 V CA 1.176 63.419 62.300 -0.096 0.000 1.088 71 V CB 0.506 32.296 31.823 -0.055 0.000 0.733 71 V HN 0.901 nan 8.190 nan 0.000 0.468 72 A N -1.323 121.397 122.820 -0.167 0.000 2.605 72 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 72 A C -0.821 176.678 177.584 -0.141 0.000 1.062 72 A CA -0.146 51.816 52.037 -0.125 0.000 0.682 72 A CB 1.808 20.755 19.000 -0.089 0.000 1.278 72 A HN -0.011 nan 8.150 nan 0.000 0.410 73 S N 0.546 116.208 115.700 -0.064 0.000 2.720 73 S HA 0.621 5.091 4.470 -0.000 0.000 0.278 73 S C -2.024 172.658 174.600 0.136 0.000 1.172 73 S CA -0.258 57.938 58.200 -0.006 0.000 1.019 73 S CB 0.563 63.720 63.200 -0.071 0.000 1.049 73 S HN 1.206 nan 8.310 nan 0.000 0.483 74 F N 4.480 124.422 119.950 -0.013 0.000 2.311 74 F HA 0.462 4.989 4.527 -0.000 0.000 0.371 74 F C -0.421 175.393 175.800 0.024 0.000 1.083 74 F CA -1.670 56.331 58.000 0.003 0.000 1.113 74 F CB 0.586 39.591 39.000 0.009 0.000 1.349 74 F HN 0.443 nan 8.300 nan 0.000 0.470 75 D N 5.059 125.499 120.400 0.067 0.000 2.348 75 D HA 0.428 5.068 4.640 -0.000 0.000 0.253 75 D C -0.248 175.872 176.300 -0.300 0.000 1.161 75 D CA 0.537 54.488 54.000 -0.082 0.000 0.876 75 D CB 1.740 42.535 40.800 -0.008 0.000 1.160 75 D HN 0.308 nan 8.370 nan 0.000 0.459 76 V N -0.532 119.196 119.914 -0.310 0.000 3.114 76 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 76 V C -0.092 175.900 176.094 -0.171 0.000 1.168 76 V CA -1.205 60.886 62.300 -0.349 0.000 1.015 76 V CB 1.410 32.908 31.823 -0.542 0.000 1.050 76 V HN 0.310 nan 8.190 nan 0.000 0.433 77 L N 2.036 123.181 121.223 -0.130 0.000 2.464 77 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 77 L C -2.102 174.723 176.870 -0.074 0.000 1.199 77 L CA -1.408 53.386 54.840 -0.075 0.000 0.818 77 L CB 0.689 42.716 42.059 -0.053 0.000 1.102 77 L HN 0.471 nan 8.230 nan 0.000 0.473 78 P HA 0.166 nan 4.420 nan 0.000 0.272 78 P C 0.107 177.384 177.300 -0.040 0.000 1.230 78 P CA 0.092 63.167 63.100 -0.041 0.000 0.788 78 P CB 0.541 32.225 31.700 -0.025 0.000 0.949 79 R N 0.133 120.609 120.500 -0.039 0.000 3.963 79 R HA -0.224 4.116 4.340 -0.000 0.000 0.394 79 R C 0.839 177.120 176.300 -0.030 0.000 1.131 79 R CA 2.106 58.187 56.100 -0.032 0.000 1.059 79 R CB -3.363 26.922 30.300 -0.024 0.000 1.614 79 R HN 0.556 nan 8.270 nan 0.000 0.546 80 M N 0.018 119.593 119.600 -0.042 0.000 2.428 80 M HA 0.214 4.694 4.480 -0.000 0.000 0.239 80 M C 0.383 176.673 176.300 -0.017 0.000 1.121 80 M CA 0.078 55.358 55.300 -0.034 0.000 1.019 80 M CB 0.502 33.068 32.600 -0.058 0.000 1.485 80 M HN 0.392 nan 8.290 nan 0.000 0.484 81 K N 2.166 122.554 120.400 -0.020 0.000 4.430 81 K HA -0.137 4.183 4.320 -0.000 0.000 0.283 81 K C -2.396 174.224 176.600 0.033 0.000 0.845 81 K CA -0.114 56.172 56.287 -0.001 0.000 0.819 81 K CB -1.140 31.361 32.500 0.003 0.000 1.735 81 K HN 0.250 nan 8.250 nan 0.000 0.429 82 P HA 0.065 nan 4.420 nan 0.000 0.275 82 P C -0.612 176.799 177.300 0.185 0.000 1.228 82 P CA 0.116 63.302 63.100 0.144 0.000 0.786 82 P CB 1.055 32.786 31.700 0.052 0.000 0.927 83 E N 1.012 121.351 120.200 0.232 0.000 2.317 83 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 83 E C -1.641 175.014 176.600 0.091 0.000 0.885 83 E CA -0.981 55.501 56.400 0.137 0.000 0.760 83 E CB 2.221 31.965 29.700 0.073 0.000 1.227 83 E HN 0.131 nan 8.360 nan 0.000 0.434 84 V N 2.115 122.049 119.914 0.033 0.000 2.656 84 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 84 V C -0.535 175.535 176.094 -0.041 0.000 1.051 84 V CA -0.706 61.554 62.300 -0.067 0.000 0.893 84 V CB 1.739 33.521 31.823 -0.068 0.000 0.999 84 V HN 0.616 nan 8.190 nan 0.000 0.426 85 S N 5.050 120.710 115.700 -0.067 0.000 2.557 85 S HA 0.939 5.409 4.470 -0.000 0.000 0.291 85 S C -1.201 173.367 174.600 -0.054 0.000 1.116 85 S CA -0.467 57.707 58.200 -0.043 0.000 0.992 85 S CB 1.223 64.402 63.200 -0.034 0.000 1.028 85 S HN 0.730 nan 8.310 nan 0.000 0.484 86 L N 1.667 122.870 121.223 -0.033 0.000 2.630 86 L HA 0.771 5.111 4.340 -0.000 0.000 0.258 86 L C -0.938 175.928 176.870 -0.006 0.000 1.072 86 L CA -1.087 53.734 54.840 -0.033 0.000 0.885 86 L CB 0.780 42.819 42.059 -0.033 0.000 1.502 86 L HN 0.450 nan 8.230 nan 0.000 0.406 87 R N 1.100 121.597 120.500 -0.005 0.000 2.338 87 R HA 0.779 5.119 4.340 -0.000 0.000 0.317 87 R C -1.257 175.148 176.300 0.175 0.000 0.968 87 R CA -0.494 55.638 56.100 0.053 0.000 0.849 87 R CB 1.500 31.758 30.300 -0.069 0.000 1.128 87 R HN 0.777 nan 8.270 nan 0.000 0.448 88 M N 2.228 121.956 119.600 0.213 0.000 2.321 88 M HA 0.450 4.930 4.480 -0.000 0.000 0.315 88 M C 0.092 176.488 176.300 0.160 0.000 1.052 88 M CA -0.827 54.585 55.300 0.187 0.000 0.936 88 M CB 2.867 35.523 32.600 0.093 0.000 1.639 88 M HN 0.213 nan 8.290 nan 0.000 0.433 89 R N 2.448 122.978 120.500 0.050 0.000 2.347 89 R HA 0.354 4.694 4.340 -0.000 0.000 0.304 89 R C -0.925 175.321 176.300 -0.089 0.000 1.072 89 R CA -0.126 55.856 56.100 -0.197 0.000 0.980 89 R CB 0.667 30.744 30.300 -0.372 0.000 0.986 89 R HN 0.557 nan 8.270 nan 0.000 0.448 90 M N 4.241 123.788 119.600 -0.088 0.000 2.069 90 M HA 0.211 4.691 4.480 -0.000 0.000 0.349 90 M C 0.528 176.795 176.300 -0.054 0.000 1.194 90 M CA -0.238 55.036 55.300 -0.043 0.000 1.081 90 M CB 0.846 33.433 32.600 -0.022 0.000 1.500 90 M HN 0.800 nan 8.290 nan 0.000 0.438 91 A N 4.984 127.781 122.820 -0.037 0.000 1.843 91 A HA 0.086 4.406 4.320 -0.000 0.000 0.213 91 A C 0.738 178.310 177.584 -0.020 0.000 1.202 91 A CA 1.141 53.158 52.037 -0.033 0.000 0.607 91 A CB 0.422 19.409 19.000 -0.021 0.000 0.847 91 A HN 0.706 nan 8.150 nan 0.000 0.445 92 K N -1.658 118.738 120.400 -0.007 0.000 2.533 92 K HA 0.394 4.713 4.320 -0.000 0.000 0.272 92 K C -1.274 175.330 176.600 0.006 0.000 0.985 92 K CA -0.734 55.553 56.287 -0.001 0.000 0.876 92 K CB 0.919 33.421 32.500 0.003 0.000 1.452 92 K HN -0.014 nan 8.250 nan 0.000 0.439 93 T N 2.915 117.474 114.554 0.007 0.000 2.750 93 T HA -0.036 4.314 4.350 -0.000 0.000 0.277 93 T C -0.072 174.638 174.700 0.017 0.000 0.996 93 T CA 0.788 62.895 62.100 0.012 0.000 1.195 93 T CB -0.456 68.418 68.868 0.010 0.000 0.963 93 T HN 0.595 nan 8.240 nan 0.000 0.516 94 E N 2.846 123.059 120.200 0.022 0.000 2.449 94 E HA 0.421 4.771 4.350 -0.000 0.000 0.278 94 E C -1.296 175.325 176.600 0.034 0.000 0.992 94 E CA -1.255 55.162 56.400 0.029 0.000 0.807 94 E CB 1.289 31.009 29.700 0.034 0.000 1.350 94 E HN 0.252 nan 8.360 nan 0.000 0.462 95 N N 1.068 119.793 118.700 0.041 0.000 2.421 95 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 95 N C -0.762 174.786 175.510 0.065 0.000 1.027 95 N CA -0.439 52.640 53.050 0.047 0.000 0.918 95 N CB 1.419 39.933 38.487 0.044 0.000 1.152 95 N HN 0.409 nan 8.380 nan 0.000 0.485 96 L N 2.104 123.366 121.223 0.065 0.000 2.281 96 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 96 L C -0.181 176.751 176.870 0.103 0.000 1.074 96 L CA -0.594 54.296 54.840 0.083 0.000 0.817 96 L CB 0.837 42.937 42.059 0.068 0.000 1.168 96 L HN 0.061 nan 8.230 nan 0.000 0.434 97 V N 4.921 124.928 119.914 0.155 0.000 2.409 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 97 V C 0.008 176.268 176.094 0.277 0.000 1.020 97 V CA -0.599 61.809 62.300 0.181 0.000 0.848 97 V CB 2.106 34.023 31.823 0.157 0.000 0.990 97 V HN 0.410 nan 8.190 nan 0.000 0.430 98 V N 5.655 125.697 119.914 0.213 0.000 2.459 98 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 98 V C -0.308 175.926 176.094 0.235 0.000 1.029 98 V CA -0.566 61.876 62.300 0.236 0.000 0.874 98 V CB 2.102 34.013 31.823 0.148 0.000 0.985 98 V HN 0.607 nan 8.190 nan 0.000 0.438 99 V N 5.042 125.150 119.914 0.322 0.000 2.588 99 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 99 V C -0.398 175.803 176.094 0.178 0.000 1.042 99 V CA -0.643 61.781 62.300 0.207 0.000 0.877 99 V CB 2.081 34.031 31.823 0.212 0.000 0.996 99 V HN 0.582 nan 8.190 nan 0.000 0.425 100 V N 4.253 124.216 119.914 0.082 0.000 2.459 100 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 100 V C -0.141 175.971 176.094 0.030 0.000 1.029 100 V CA -0.543 61.817 62.300 0.100 0.000 0.874 100 V CB 1.747 33.630 31.823 0.100 0.000 0.985 100 V HN 0.976 nan 8.190 nan 0.000 0.438 101 Q N 3.343 123.163 119.800 0.032 0.000 2.278 101 Q HA 0.719 5.059 4.340 -0.000 0.000 0.257 101 Q C -0.583 175.489 176.000 0.120 0.000 0.928 101 Q CA -0.509 55.313 55.803 0.031 0.000 0.932 101 Q CB 1.537 30.339 28.738 0.107 0.000 1.221 101 Q HN 0.907 nan 8.270 nan 0.000 0.434 102 A N 4.018 126.946 122.820 0.180 0.000 2.522 102 A HA 0.706 5.026 4.320 -0.000 0.000 0.285 102 A C 0.299 177.962 177.584 0.133 0.000 1.198 102 A CA 0.175 52.297 52.037 0.141 0.000 0.742 102 A CB 0.600 19.663 19.000 0.105 0.000 1.176 102 A HN 1.182 nan 8.150 nan 0.000 0.444 103 G N 1.894 110.740 108.800 0.076 0.000 2.514 103 G HA2 0.094 4.054 3.960 -0.000 0.000 0.265 103 G HA3 0.094 4.054 3.960 -0.000 0.000 0.265 103 G C 0.920 175.848 174.900 0.046 0.000 1.150 103 G CA 0.200 45.333 45.100 0.056 0.000 0.959 103 G HN 1.991 nan 8.290 nan 0.000 0.556 104 G N 0.075 108.891 108.800 0.027 0.000 3.702 104 G HA2 0.503 4.463 3.960 -0.000 0.000 0.288 104 G HA3 0.503 4.463 3.960 -0.000 0.000 0.288 104 G C 0.173 175.046 174.900 -0.044 0.000 1.193 104 G CA 1.221 46.322 45.100 0.002 0.000 0.952 104 G HN 0.654 nan 8.290 nan 0.000 0.544 105 K N -0.056 120.308 120.400 -0.061 0.000 2.318 105 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 105 K C -0.609 175.791 176.600 -0.335 0.000 0.942 105 K CA -0.616 55.533 56.287 -0.231 0.000 0.808 105 K CB 2.241 34.560 32.500 -0.301 0.000 1.189 105 K HN 0.181 nan 8.250 nan 0.000 0.428 106 L N 2.445 123.371 121.223 -0.495 0.000 2.329 106 L HA 0.607 4.947 4.340 -0.000 0.000 0.279 106 L C -1.017 175.488 176.870 -0.609 0.000 1.014 106 L CA -0.980 53.569 54.840 -0.485 0.000 0.814 106 L CB 1.099 42.887 42.059 -0.450 0.000 1.257 106 L HN 0.685 nan 8.230 nan 0.000 0.424 107 Y N 1.972 122.173 120.300 -0.165 0.000 2.409 107 Y HA 0.610 5.160 4.550 0.000 0.000 0.343 107 Y C -0.090 175.765 175.900 -0.075 0.000 0.973 107 Y CA -0.703 57.340 58.100 -0.094 0.000 1.064 107 Y CB 2.057 40.480 38.460 -0.062 0.000 1.207 107 Y HN 0.470 nan 8.280 nan 0.000 0.452 108 R N 1.897 122.443 120.500 0.075 0.000 2.686 108 R HA 0.937 5.277 4.340 -0.000 0.000 0.283 108 R C -1.755 174.581 176.300 0.061 0.000 0.978 108 R CA -0.743 55.386 56.100 0.048 0.000 0.897 108 R CB 1.539 31.835 30.300 -0.006 0.000 1.192 108 R HN 0.819 nan 8.270 nan 0.000 0.457 109 A N 2.927 125.788 122.820 0.069 0.000 2.475 109 A HA 0.681 5.001 4.320 -0.000 0.000 0.301 109 A C -1.549 176.074 177.584 0.064 0.000 1.059 109 A CA -0.621 51.452 52.037 0.060 0.000 0.710 109 A CB 2.131 21.167 19.000 0.060 0.000 1.288 109 A HN 0.408 nan 8.150 nan 0.000 0.408 110 V N 1.471 121.415 119.914 0.050 0.000 2.709 110 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 110 V C -0.129 175.990 176.094 0.043 0.000 1.062 110 V CA -0.610 61.720 62.300 0.049 0.000 0.901 110 V CB 1.902 33.747 31.823 0.036 0.000 1.003 110 V HN 0.972 nan 8.190 nan 0.000 0.425 111 R N 2.556 123.084 120.500 0.046 0.000 2.533 111 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 111 R C -0.846 175.476 176.300 0.037 0.000 1.039 111 R CA -0.539 55.584 56.100 0.038 0.000 0.909 111 R CB 2.060 32.383 30.300 0.039 0.000 1.195 111 R HN 0.904 nan 8.270 nan 0.000 0.438 112 E N 3.439 123.657 120.200 0.030 0.000 2.283 112 E HA 0.258 4.607 4.350 -0.000 0.000 0.278 112 E C -1.204 175.411 176.600 0.025 0.000 1.027 112 E CA -0.603 55.813 56.400 0.027 0.000 0.843 112 E CB 1.391 31.104 29.700 0.022 0.000 1.062 112 E HN 0.294 nan 8.360 nan 0.000 0.401 113 V N 5.595 125.524 119.914 0.025 0.000 2.334 113 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 113 V C -0.130 175.975 176.094 0.017 0.000 1.016 113 V CA -0.817 61.496 62.300 0.022 0.000 0.832 113 V CB 1.251 33.088 31.823 0.024 0.000 0.999 113 V HN 0.677 nan 8.190 nan 0.000 0.439 114 K N 3.150 123.559 120.400 0.014 0.000 2.326 114 K HA 0.562 4.882 4.320 -0.000 0.000 0.275 114 K C -0.704 175.900 176.600 0.007 0.000 1.018 114 K CA -0.247 56.046 56.287 0.010 0.000 0.962 114 K CB 1.434 33.940 32.500 0.009 0.000 0.953 114 K HN 0.451 nan 8.250 nan 0.000 0.475 115 V N 2.154 122.071 119.914 0.004 0.000 2.604 115 V HA 0.213 4.333 4.120 -0.000 0.000 0.305 115 V C 0.345 176.438 176.094 -0.002 0.000 1.043 115 V CA -0.918 61.382 62.300 -0.001 0.000 0.888 115 V CB 1.827 33.647 31.823 -0.005 0.000 0.995 115 V HN 1.000 nan 8.190 nan 0.000 0.429 116 T N 1.574 116.126 114.554 -0.003 0.000 2.824 116 T HA 0.821 5.171 4.350 -0.000 0.000 0.277 116 T C -0.200 174.496 174.700 -0.007 0.000 0.975 116 T CA -0.368 61.730 62.100 -0.004 0.000 0.966 116 T CB 1.559 70.426 68.868 -0.003 0.000 1.054 116 T HN 0.422 nan 8.240 nan 0.000 0.533 117 I N 0.000 120.566 120.570 -0.006 0.000 2.984 117 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 117 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 117 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494